1-cyclohexyl-1-methyl-3-[3-(1,3-oxazol-5-yl)phenyl]urea

• ChemBase编号: 583574
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(N(C1CCCCC1)C)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(N(C1CCCCC1)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C17H21N3O2/c1-20(15-8-3-2-4-9-15)17(21)19-14-7-5-6-13(10-14)16-11-18-12-22-16/h5-7,10-12,15H,2-4,8-9H2,1H3,(H,19,21)
• InChIKey: IUCVZIIJZATNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-1-methyl-3-[3-(1,3-oxazol-5-yl)phenyl]urea
• IUPAC传统名: 1-cyclohexyl-1-methyl-3-[3-(1,3-oxazol-5-yl)phenyl]urea
• 别名: N-cyclohexyl-N-methyl-N'-[3-(1,3-oxazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.166465
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6331453
• LogD (pH = 7.4): 2.6331503
• Log P: 2.6331513
• 摩尔折射率: 86.1284 cm^3
• 极化性: 33.59622 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.69
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3